Crystallography Open Database

Information card for entry 8105042

Preview

Coordinates	8105042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O2
Calculated formula	C18 H20 N2 O2
SMILES	O=C1N(C(=O)c2c3c(c(NCC)ccc13)ccc2)CCCC
Title of publication	Crystal structure of 2-butyl-6-(ethylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione, C18H20N2O2
Authors of publication	Liu, Peilian; Jiang, Fangru; Huang, Guiyuan; Sun, Ying; Huang, Liping
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	147 - 149
a	27.5693 ± 0.0013 Å
b	8.3005 ± 0.0004 Å
c	16.8797 ± 0.0008 Å
α	90°
β	127.022 ± 0.0012°
γ	90°
Cell volume	3084 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.2057
Weighted residual factors for all reflections included in the refinement	0.2248
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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